tert-butyl 5-(7-cyano-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C19H20FN3O2 — CID 176569460

IUPACtert-butyl 5-(7-cyano-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(c2c[nH]c3c(C#N)c(F)ccc23)C1
InChIInChI=1S/C19H20FN3O2/c1-19(2,3)25-18(24)23-8-4-5-12(11-23)15-10-22-17-13(15)6-7-16(20)14(17)9-21/h5-7,10,22H,4,8,11H2,1-3H3
InChIKeyNHIRMOKABCOWAG-UHFFFAOYSA-N
MW341.39 g/mol
LogP4.20
Rot. Bonds1

About tert-butyl 5-(7-cyano-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-(7-cyano-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 176569460) has the molecular formula C19H20FN3O2 and a molecular weight of 341.39 g/mol. Its IUPAC name is tert-butyl 5-(7-cyano-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(7-cyano-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID176569460
Molecular FormulaC19H20FN3O2
Molecular Weight341.39 g/mol
Exact Mass341.15
IUPAC Nametert-butyl 5-(7-cyano-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(c2c[nH]c3c(C#N)c(F)ccc23)C1
InChIInChI=1S/C19H20FN3O2/c1-19(2,3)25-18(24)23-8-4-5-12(11-23)15-10-22-17-13(15)6-7-16(20)14(17)9-21/h5-7,10,22H,4,8,11H2,1-3H3
InChIKeyNHIRMOKABCOWAG-UHFFFAOYSA-N
XLogP4.20
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(7-cyano-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-(7-cyano-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 176569460) is tert-butyl 5-(7-cyano-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(7-cyano-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(7-cyano-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC=C(c2c[nH]c3c(C#N)c(F)ccc23)C1.
What is the InChIKey of tert-butyl 5-(7-cyano-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is NHIRMOKABCOWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O2/c1-19(2,3)25-18(24)23-8-4-5-12(11-23)15-10-22-17-13(15)6-7-16(20)14(17)9-21/h5-7,10,22H,4,8,11H2,1-3H3.
What are the key properties of tert-butyl 5-(7-cyano-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-(7-cyano-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 341.39 g/mol, XLogP of 4.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(7-cyano-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 176569460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).